Ligand profile

NTN

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_04437 — S-(hydroxymethyl)glutathione dehydrogenase

Via homolog PDB 7adh UniProt P00327 Formula C₆H₇N₃
Mol. weight 121.14 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
NTN
PDB
7adh
UniProt (similar protein)
P00327
Target protein
KP13_04437

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 121.14 Da
LogP (Crippen) 0.37
H-bond donors 2
H-bond acceptors 2
TPSA 62.76 Ų
Rotatable bonds 1
Aromatic rings 1 / 1
Heavy atoms 9
Fraction sp³ C 0.00
Formula C₆H₇N₃

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 62.8
  • −1 ≤ LogP ≤ 5 0.37
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 121.1
  • LogP ≤ 5 0.37
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 62.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cnccc1C(=N)N
InChI 
InChI=1S/C6H7N3/c7-6(8)5-1-3-9-4-2-5/h1-4H,(H3,7,8)
InChIKey 
BIJRUEBMNUUNIJ-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00107' 'PF08240

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_04437.

PDB 26

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 16

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)